QMCPACK Users Workshop 2023
Agenda
Tuesday, December 12, 2023
Building 240 / Room 1501
All times are in Central Time
Zoom link will be provided to attendees
Tue., 12/12: Shuttle pick up at the Argonne Guest House is 8:30 am and returning at 5:15 pm CST.
6h00 – 8h30: Continental breakfast at the guest House (included)
8h30: Bus From Guest House
8h40 – 8h50: Registration
8h50 – 9h00: Welcome to Argonne and Safety Note - Anouar Benali (ANL)
9h00 – 9h40: Workshop Welcome, QMCPACK current and future developments – Paul Kent (ORNL)
9h50 – 10h35: Invited research talk - "Fostering accuracy in modelling materials and molecular complexes with quantum Monte Carlo" - Andrea Zen (Universita di Napoli - Italy)
10h35 – 10h50: Coffee Break
10h50 - 11h35: Invited talk - Fernando Reboredo (ORNL)
11h35 – 11h55: "QMCPACK force calculations for effective potentials of dense hydrogen" - David Ceperley (UIUC)
12h00 – 13h00 : Lunch at Argonne Cafeteria
13h00 – 14h45: Features and progress towards v4.0 of QMCPACK
Overview of plans and development of the performance portable “batched code” – Paul Kent (ORNL)
Driving the batched code with NEXUS – Jaron Krogel (ORNL)
Real world CPU and GPU performance of the batch code – Ye Luo (ANL)
14h45 – 15h00: Coffee Break
15h00 – 16h45: Poster session and open session to test batched code and meet with developers
17h00 – Adjourn for the day –
17h15: Bus to Guest House.
18h00 : Dinner at Guest House (Not covered by Workshop)
Wednesday, December 13, 2023
Building 240 / Room 1501
All times are in Central Time
Zoom link will be provided to attendees
Wed., 12/13: Shuttle pick up at the Argonne Guest House is 8:30 am and returning at 5:15 pm CST.
6h00 – 8h30: Continental Breakfast at the Guest House
8h30: Bus From Guest House
9h00-10h30: All Participants discussion: Improving the capabilities and scientific productivity of QMCPACK.
10h30– 10h45: Group Photo - Near Aurora Reveal Area
10h45– 11h00: Coffee Break
11h00 – 11h40: "Accurate Electronic and Magnetic Properties of 2D Materials Using Quantum Monte Carlo Methods" - Daniel Wines (NIST)
12h00 – 13h00: Lunch at Argonne Cafeteria
13h00 – 13h50: Spin Orbit Coupling in QMCPACK - Cody Melon (SNL)
13h50 – 14h20: Development of new correlation-consistent effective core potentials - Benjamin Kincade (NCSU)
14h20 – 14h40: Coffee Break
14h40 - 15h10: Orbital Optimization - Joshua Townsend, Amanda Dumi (SNL)
15h10 – 15h30: Use of the surrogate Hessian method for geometry optimization – Jaron Krogel (ORNL)
15h30 – 16h00: Fermi surface calculation with QMCPACK – Jaron Krogel (ORNL)
16h00 – 17h00: One-on-one discussions and help with projects.
17h15 – Adjourn for the day –
17h30: Bus to Guest House.
18h30: Dinner at Restaurant near Argonne (Not covered by Workshop).
Dinner at Bar Louie – Reservation name "Anouar"
Bar Louie - 619 E Boughton Rd A, Bolingbrook, IL 60440
They will be accepting separate checks.
Due to construction and West gate closure, here are the best directions to getting to/from the Guest House and Bar Louie
Directions to Bar Louie from the Guest House
Directions from Bar Louie to the Guest House
Thursday, December 14, 2023
Building 241 / Room D172 (Note: New Location)
All times are in Central Time
Zoom link will be provided to attendees
Thu., 12/14: Final shuttle pick up at the Argonne Guest House is 8:30 am CST and no return.
6h00 – 8h30: Continental Breakfast at the Guest House
8h30: Bus From Guest House
8h:55 - 9h00: Best Poster Prize Announcement
9h00 – 9h20: "Using Quantum Monte Carlo to understand hydrogen storage in metal decorated graphene" - Yasmine Al-Hamadani (UCL)
9h20 – 9h40: "VMC Wave Function Optimization for Excited States in Molecules and Solids" - Leon Otis (University Of Chicago)
9h40 – 10h00: "Force-free identification of minimum-energy pathways and transition states using quantum Monte Carlo methods" - Gopal Iyer (Brown University)
10h00-10h15: Coffee Break
10h15 – 10h35: "Modeling Correlated Two-Dimensional Magnets with QMC"- Can Ataca (University of Maryland, Baltimore County)
10h35 – 10h55: "Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo" - Gani Annaberdiyev (ORNL)
10h55 – 12h00 : Open session for attendees to run their own problems
Workshop ends by midday
